Gaussian 09 GINC-KIMIK2021 CBGUSER 000253796 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.1735999999998 0 1 AuxInfo=1/0/N:23,17,18,15,21,22,14,13,20,16,12,19,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:35OO1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;s9;s11s12;s10;s12s14;;s16;s16;s1;s8s16;s17s19;s18s19;s1;s13;s14;s15;s6;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6245.inp" -scrdir="/scratch/" chk=000253796.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 22 23 23 23 19 23 7 7 9 9 8 10 27 11 20 12 11 14 13 13 15 24 15 25 26 17 18 20 21 28 22 29 21 22 30 31 32 33 34 35 1.3701 1.4501 1.2159 1.2353 1.2205 1.22 1.3846 1.38 1.0511 1.4539 1.3087 1.4681 1.4362 1.4356 1.4131 1.3866 1.4268 1.106 1.3688 1.0962 1.0987 1.4066 1.4134 1.4681 1.3943 1.0916 1.3863 1.0937 1.4034 1.4129 1.1048 1.0852 1.0888 1.0936 1.0936 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 19 8 8 10 2 2 3 6 4 4 5 6 6 11 7 7 10 9 9 13 11 11 12 10 10 15 12 12 14 17 17 18 16 16 21 16 16 22 1 1 21 8 8 16 17 17 19 18 18 19 1 1 1 33 33 34 1 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 10 27 27 3 11 11 20 5 12 12 11 14 14 10 13 13 13 15 15 12 24 24 15 25 25 14 26 26 18 20 20 21 28 28 22 29 29 21 22 22 16 30 30 19 31 31 19 32 32 33 34 35 34 35 35 118.2174 118.6406 121.6833 119.6761 123.3239 118.7133 117.9629 117.883 124.9637 117.4692 117.5671 120.0825 121.6874 118.2302 123.3986 116.9168 119.6846 120.2762 119.1544 120.5694 120.3436 119.28 120.3764 121.2231 118.2961 120.4807 119.9491 118.5267 121.5241 119.4031 118.6389 121.958 120.934 120.0738 118.9922 120.6293 119.5588 119.8119 125.6626 112.7442 121.5932 119.6089 125.1594 115.2317 118.5708 119.9868 121.4425 118.8696 121.7562 119.3742 110.3376 110.3353 101.6028 112.1636 110.962 110.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 23 23 19 19 19 10 27 8 8 27 27 2 2 3 3 6 6 4 4 5 5 6 6 14 14 6 6 11 11 7 7 10 10 9 9 15 15 9 9 13 13 10 10 25 25 18 18 20 20 17 17 20 20 17 17 18 18 16 16 28 28 16 16 29 29 1 1 22 22 1 1 21 21 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 23 23 23 8 8 10 10 10 10 11 11 11 11 20 20 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 21 22 33 34 35 20 20 11 14 11 14 10 13 10 13 16 30 13 15 13 15 7 13 7 13 15 25 15 25 12 24 12 24 11 24 11 24 14 26 14 26 12 26 12 26 21 28 21 28 22 29 22 29 8 30 8 30 19 31 19 31 19 32 19 32 17 31 17 31 18 32 18 32 0.003 -179.9967 62.2399 -62.2629 179.9888 -179.9904 0.0134 179.9976 -0.0012 -0.0062 179.995 -179.9941 0.0049 0.0158 -179.9852 -179.9957 -0.0034 179.9959 -0.0044 -0.0034 179.9963 -0.0058 179.9953 179.9931 -0.0059 -179.9959 0.0032 0.0053 -179.9956 -179.9965 0.0027 0.0025 -179.9983 -179.9987 0.0022 0.0016 -179.9975 179.998 -0.0023 -0.0023 179.9974 -0.0012 179.9991 179.9996 0.0 -0.0013 179.9988 179.9983 -0.0016 0.0016 -179.9986 -179.998 0.0018 179.9956 0.0026 -0.0047 -179.9978 -0.0003 179.9991 179.9996 -0.001 -0.0002 179.9997 180.0 -0.0001 -179.998 0.0026 0.0017 -179.9977 179.9982 -0.0017 -0.0015 179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 175 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 69154 LenC2= 10010 LenP2D= 31846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.10D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00791 0.00979 0.01028 0.01187 0.01498 0.01521 0.01610 0.01672 0.01722 0.01766 0.01784 0.01794 0.01927 0.01954 0.01956 0.01994 0.02036 0.02047 0.02061 0.02084 0.02087 0.02092 0.02098 0.02116 0.02125 0.02155 0.02233 0.02899 0.09543 0.09799 0.09908 0.10623 0.14302 0.15436 0.15983 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16038 0.16349 0.18707 0.21882 0.22017 0.22096 0.22428 0.22954 0.23310 0.24192 0.24515 0.24919 0.24952 0.25000 0.25000 0.25000 0.25007 0.25092 0.25420 0.27590 0.31927 0.33140 0.33250 0.33820 0.33827 0.34136 0.34382 0.34402 0.34422 0.34705 0.34968 0.35505 0.35808 0.36296 0.36896 0.38737 0.38825 0.39746 0.40516 0.40798 0.41447 0.42226 0.44211 0.44373 0.45550 0.46637 0.47693 0.48425 0.49026 0.49907 0.52083 0.61906 0.66790 0.85227 0.87992 0.95203 0.96582 RFO step: Lambda=-8.19590377D-07. 1 2 0.00058083 0.00000021 0.00000059 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.63449 2.77515 2.43332 2.48938 2.44774 2.44378 2.62124 2.59936 1.97195 2.76039 2.50216 2.78178 2.73409 2.71191 2.66861 2.64388 2.69281 2.06524 2.62817 2.06228 2.06549 2.68652 2.70219 2.75435 2.66174 2.07321 2.64182 2.06759 2.68111 2.69125 2.09334 2.06626 2.06719 2.09101 2.09101 2.07713 2.06068 2.10131 2.16747 2.01441 2.12909 2.08678 2.06732 2.01764 2.16561 2.05258 2.06500 2.12497 2.10595 2.05227 2.13311 2.03756 2.11251 2.08042 2.08425 2.11852 2.07926 2.09334 2.11059 2.11668 2.04746 2.11905 2.08712 2.07559 2.12048 2.06753 2.08089 2.13476 2.11888 2.08490 2.07941 2.10685 2.07362 2.10271 2.17664 2.00888 2.09767 2.12643 2.11986 2.03689 2.08027 2.08762 2.11530 2.09517 2.12237 2.06564 1.93932 1.93931 1.83228 1.91836 1.91645 1.91645 0.00015 -3.14146 1.07072 -1.07113 3.14139 3.14152 0.00006 3.14156 -0.00005 -0.00016 3.14143 -3.14155 -0.00002 -0.00004 3.14149 -3.14151 -0.00002 -3.14151 0.00006 -0.00019 3.14139 -0.00015 3.14150 3.14145 -0.00008 -3.14150 0.00006 0.00008 -3.14155 -3.14151 0.00005 0.00002 3.14158 -3.14158 0.00005 0.00003 -3.14153 3.14158 0.00000 -0.00003 3.14158 -0.00003 3.14155 -3.14158 -0.00001 -0.00002 3.14158 3.14156 -0.00002 0.00003 -3.14158 -3.14156 0.00002 3.14153 0.00004 -0.00007 -3.14156 0.00000 3.14157 3.14158 -0.00003 -0.00001 3.14158 -3.14159 0.00000 -3.14158 0.00003 0.00003 -3.14155 3.14159 0.00000 -0.00002 3.14157 0.00003 0.00005 -0.00026 0.00047 -0.00011 -0.00016 0.00002 0.00004 0.00003 -0.00014 -0.00001 0.00016 -0.00007 -0.00002 -0.00012 -0.00006 0.00004 0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00004 0.00003 0.00000 0.00001 0.00012 0.00001 0.00001 0.00002 0.00004 0.00006 0.00006 -0.00001 -0.00002 0.00004 0.00006 -0.00010 0.00016 0.00008 -0.00024 0.00000 0.00011 -0.00006 -0.00005 -0.00010 0.00008 0.00002 -0.00014 0.00011 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00004 -0.00004 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00009 0.00005 0.00004 -0.00001 -0.00002 0.00003 -0.00010 0.00001 -0.00007 0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 0.00009 -0.00010 -0.00006 0.00005 0.00002 -0.00005 -0.00004 0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 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0.00007 -0.00018 0.00003 0.00002 -0.00004 -0.00003 -0.00001 0.00017 0.00008 0.00016 -0.00018 0.00006 0.00012 0.00038 0.00044 0.00025 0.00040 0.00025 0.00039 -0.00022 0.00004 -0.00010 -0.00006 0.00016 0.00020 0.00035 0.00019 0.00029 0.00013 -0.00017 -0.00010 -0.00012 -0.00004 -0.00021 -0.00013 -0.00007 0.00002 0.00002 -0.00006 -0.00002 -0.00011 0.00000 -0.00003 0.00004 0.00002 0.00003 0.00005 -0.00005 -0.00003 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00013 -0.00013 0.00011 -0.00014 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 2.63455 2.77528 2.43306 2.48998 2.44765 2.44363 2.62127 2.59943 1.97206 2.76001 2.50214 2.78218 2.73412 2.71187 2.66834 2.64373 2.69290 2.06532 2.62823 2.06224 2.06553 2.68651 2.70226 2.75420 2.66183 2.07330 2.64181 2.06763 2.68140 2.69128 2.09337 2.06634 2.06731 2.09121 2.09121 2.07711 2.06056 2.10142 2.16805 2.01372 2.12951 2.08696 2.06672 2.01759 2.16605 2.05233 2.06481 2.12490 2.10597 2.05232 2.13310 2.03761 2.11247 2.08033 2.08424 2.11862 2.07932 2.09312 2.11075 2.11668 2.04728 2.11923 2.08696 2.07562 2.12060 2.06765 2.08086 2.13468 2.11869 2.08501 2.07949 2.10686 2.07364 2.10269 2.17675 2.00893 2.09750 2.12658 2.11966 2.03695 2.08045 2.08743 2.11530 2.09523 2.12241 2.06555 1.93936 1.93935 1.83235 1.91817 1.91647 1.91647 0.00011 -3.14149 1.07070 -1.07096 3.14146 -3.14151 -0.00012 -3.14156 0.00008 0.00022 -3.14132 -3.14130 0.00038 0.00021 -3.14130 3.14145 0.00002 3.14157 0.00001 -0.00003 3.14159 0.00020 -3.14149 -3.14144 0.00006 3.14151 -0.00004 -0.00004 -3.14159 3.14146 -0.00008 -0.00004 -3.14158 -3.14155 -0.00001 0.00001 3.14155 3.14157 -0.00003 0.00001 -3.14159 0.00000 -3.14158 3.14155 -0.00003 0.00000 -3.14159 3.14157 -0.00002 0.00000 3.14159 -3.14157 0.00002 -3.14152 -0.00009 0.00005 3.14149 -0.00001 3.14158 3.14158 -0.00002 0.00000 -3.14159 -3.14159 0.00000 -3.14158 0.00002 0.00002 -3.14157 3.14159 -0.00001 -0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000466 0.000062 0.002173 0.000581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.947702e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 5 6 6 6 7 8 9 10 10 11 12 12 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 22 23 23 23 19 23 7 7 9 9 8 10 27 11 20 12 11 14 13 13 15 24 15 25 26 17 18 20 21 28 22 29 21 22 30 31 32 33 34 35 1.3941 1.4685 1.2877 1.3173 1.2953 1.2932 1.3871 1.3755 1.0435 1.4607 1.3241 1.4721 1.4468 1.4351 1.4122 1.3991 1.425 1.0929 1.3908 1.0913 1.093 1.4216 1.4299 1.4575 1.4085 1.0971 1.398 1.0941 1.4188 1.4242 1.1077 1.0934 1.0939 1.1065 1.1065 1.0992 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 19 8 8 10 2 2 3 6 4 4 5 6 6 11 7 7 10 9 9 13 11 11 12 10 10 15 12 12 14 17 17 18 16 16 21 16 16 22 1 1 21 8 8 16 17 17 19 18 18 19 1 1 1 33 33 34 1 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 10 27 27 3 11 11 20 5 12 12 11 14 14 10 13 13 13 15 15 12 24 24 15 25 25 14 26 26 18 20 20 21 28 28 22 29 29 21 22 22 16 30 30 19 31 31 19 32 32 33 34 35 34 35 35 118.068 120.396 124.1869 115.4171 121.9879 119.5635 118.4486 115.6021 124.0803 117.6041 118.3156 121.7518 120.6618 117.5865 122.2184 116.7435 121.0381 119.1991 119.4185 121.3825 119.133 119.9393 120.9277 121.2767 117.3106 121.4127 119.5833 118.9223 121.4944 118.4608 119.2265 122.3127 121.4029 119.4558 119.1413 120.7135 118.8098 120.4766 124.7122 115.1003 120.1875 121.8354 121.4592 116.7054 119.1907 119.6118 121.1976 120.0446 121.6029 118.3525 111.1149 111.1144 104.9818 109.9138 109.8043 109.8043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 23 23 19 19 19 10 27 8 8 27 27 2 2 3 3 6 6 4 4 5 5 6 6 14 14 6 6 11 11 7 7 10 10 9 9 15 15 9 9 13 13 10 10 25 25 18 18 20 20 17 17 20 20 17 17 18 18 16 16 28 28 16 16 29 29 1 1 22 22 1 1 21 1 1 1 1 1 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 8 8 10 10 10 10 11 11 11 11 20 20 12 12 12 12 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 21 22 33 34 35 20 20 11 14 11 14 10 13 10 13 16 30 13 15 13 15 7 13 7 13 15 25 15 25 12 24 12 24 11 24 11 24 14 26 14 26 12 26 12 26 21 28 21 28 22 29 22 29 8 30 8 30 19 31 19 31 19 32 19 32 17 31 17 31 18 32 18 0.0088 -179.9923 61.3475 -61.3714 179.9882 -180.0043 0.0033 -180.0019 -0.0026 -0.0089 -180.0096 -179.9976 -0.0011 -0.0022 -180.0057 180.0045 -0.0014 180.0045 0.0036 -0.0109 179.9882 -0.0087 -180.005 -180.008 -0.0044 180.0051 0.0032 0.0044 -179.9975 180.0048 0.0029 0.0013 -180.0006 -179.9991 0.0028 0.0018 180.0037 179.9991 0.0 -0.0018 -180.0009 -0.0015 -180.0024 180.0005 -0.0004 -0.0013 -180.001 179.9983 -0.0014 0.0016 180.0009 -179.998 0.0013 -180.0034 0.0023 -0.0037 180.0019 -0.0002 179.9988 179.9994 -0.0016 -0.0004 -180.0005 -179.9996 0.0003 -179.9995 0.0015 0.0015 -179.9974 179.9997 -0.0002 -0.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1735999999998 AuxInfo=1/0/N:23,17,18,15,21,22,14,13,20,16,12,19,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:35OO1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;s9;s11s12;s10;s12s14;;s16;s16;s1;s8s16;s17s19;s18s19;s1;s13;s14;s15;s6;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.845359 0.000000 9.982081 2.157477 0.000000 12.099705 6.156687 7.028781 0.000000 13.154387 4.771680 6.205728 2.164391 0.000000 7.725453 4.140730 2.583777 6.319937 6.340370 0.000000 10.629734 1.215855 1.235348 5.987403 5.005612 2.928237 0.000000 6.364758 5.524310 3.890632 6.895216 7.285713 1.384603 4.312680 0.000000 12.103006 4.984064 6.024516 1.220476 1.220023 5.673210 4.917589 6.456658 0.000000 8.648924 3.623880 2.825731 4.965061 4.987139 1.379969 2.544607 2.377624 4.293256 0.000000 10.040680 2.300108 2.307401 4.730123 4.146572 2.440026 1.453860 3.698420 3.775757 1.436174 0.000000 10.863830 4.071186 4.731069 2.301722 2.302528 4.205193 3.727932 5.025806 1.468113 2.825282 2.428816 0.000000 11.051584 2.684700 3.559768 3.557177 2.734241 3.723008 2.443509 4.841193 2.475982 2.463661 1.413123 1.386556 0.000000 8.447351 4.764015 4.253490 4.098877 4.720922 2.458970 3.826726 2.797734 3.751561 1.435602 2.464559 2.420585 2.815295 0.000000 9.606796 4.943327 5.013291 2.731024 3.585824 3.706100 4.278398 4.166498 2.496367 2.443743 2.826079 1.426753 2.443438 1.368813 0.000000 4.152741 7.725900 5.829355 9.053477 9.642063 3.666419 6.513915 2.401428 8.748741 4.778984 6.076343 7.355978 7.242388 5.005331 6.342522 0.000000 3.700782 8.649910 6.616075 10.439200 10.947007 4.779683 7.463077 3.661480 10.094270 6.010151 7.219702 8.679587 8.463380 6.368730 7.719004 1.406648 0.000000 3.600064 8.387289 6.689380 8.702189 9.598534 4.248117 7.176217 2.863550 8.587964 5.062675 6.471467 7.298756 7.451858 4.878214 6.099329 1.413447 2.434898 0.000000 1.370099 10.499974 8.616920 11.085645 12.006665 6.396211 9.285311 5.052492 10.997508 7.375683 8.745791 9.705700 9.806330 7.285756 8.506985 2.788659 2.405245 2.410283 0.000000 5.620861 6.278099 4.361220 8.203258 8.531888 2.307548 5.071062 1.308726 7.742301 3.559837 4.747497 6.298485 5.999689 4.106407 5.475122 1.468146 2.472596 2.519926 4.256351 0.000000 2.467557 10.009745 7.998308 11.388056 12.068561 6.056126 8.813819 4.835930 11.149761 7.213178 8.487219 9.775922 9.676834 7.398363 8.708846 2.437009 1.394271 2.817529 1.403425 3.763613 0.000000 2.317404 9.773080 8.051249 9.797030 10.840290 5.633212 8.561449 4.248891 9.785602 6.428642 7.845823 8.553254 8.788773 6.140884 7.289398 2.432316 2.810511 1.386272 1.412917 3.786524 2.458370 0.000000 1.450143 12.797977 10.835189 13.457299 14.424453 8.744825 11.589838 7.430608 13.405648 9.777078 11.129004 12.124325 12.217596 9.703927 10.911740 5.083314 4.268820 4.825927 2.420519 6.519884 2.877257 3.664871 0.000000 12.102615 2.343414 3.863621 3.913279 2.441570 4.615306 2.633177 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13229 0.85937 0.94535 0.88938 0.96946 1.18124 1.29888 0.12554 0.37353 0.47103 1.13259 0.85893 0.98255 0.90933 0.98933 1.30868 1.05404 0.19792 0.38501 0.34849 1.13254 0.85901 0.97212 0.91909 1.05046 1.23403 1.08245 0.23642 0.36968 0.39116 1.13259 0.85894 0.98135 0.90423 1.37367 0.92766 1.05130 0.43117 0.16983 0.35822 1.13259 0.85894 0.98164 0.90578 1.03422 1.26688 1.05054 0.23070 0.36907 0.35525 1.15917 0.83099 0.83043 0.76843 0.91995 1.01231 1.15441 0.10073 0.20986 0.44159 1.15946 0.83055 0.89795 0.55778 0.96726 1.02694 0.99783 0.03385 0.18907 0.29360 1.15981 0.83016 0.89375 0.76540 0.85635 1.14854 0.88807 -0.06026 0.23865 0.28282 1.15948 0.83053 0.90016 0.55420 1.01330 0.98767 0.98937 0.14747 0.09370 0.29526 1.17438 0.81397 0.77129 0.31246 0.86314 0.92950 0.78298 -0.05425 -0.09252 0.17417 1.17423 0.81397 0.75350 0.36719 0.93526 0.78279 0.90144 -0.14362 -0.03241 0.24549 1.17430 0.81398 0.76273 0.35624 0.83364 0.90468 0.86937 -0.12151 -0.24253 0.23357 1.17435 0.81397 0.75300 0.61650 0.96462 0.93404 0.72565 0.17100 0.17793 0.18927 1.17430 0.81408 0.75062 0.54290 0.97038 0.88831 0.78647 0.08931 0.02400 0.23489 1.17439 0.81398 0.75675 0.57138 0.91391 0.97539 0.72612 0.07292 0.15395 0.20897 1.17431 0.81400 0.75619 0.39769 0.90487 0.91976 0.80493 -0.15145 -0.29146 0.21400 1.17437 0.81399 0.75183 0.56362 0.92526 0.94403 0.75275 0.05455 0.15738 0.24331 1.17437 0.81400 0.75451 0.54614 0.95384 0.92429 0.74350 0.13251 0.07318 0.22272 1.17445 0.81400 0.78265 0.28528 0.81802 0.92787 0.79840 -0.07910 -0.05424 0.19427 1.17437 0.81407 0.76791 0.52970 0.89932 0.93449 0.76848 0.04860 0.22993 0.22831 1.17427 0.81412 0.74569 0.51480 0.94481 0.90713 0.81025 0.11028 0.06582 0.27858 1.17433 0.81406 0.75071 0.54369 0.91391 0.94721 0.77838 0.01739 0.17775 0.23994 1.17432 0.81428 0.75196 0.68423 0.74903 0.92787 0.97563 0.09759 0.18407 0.18068 0.49265 0.18054 0.50572 0.20822 0.50387 0.20766 0.46043 0.18165 0.51747 0.25308 0.51330 0.22408 0.51359 0.26377 0.51821 0.23026 0.51271 0.22436 0.51632 0.25576 0.51632 0.25576 0.51302 0.23683 10.9868 -1.1957 -0.0008 11.0517 -133.4444 -143.7098 -133.5633 -4.0681 0.0011 0.0069 3.4615 -6.8040 3.3425 -4.0681 0.0011 0.0069 636.4731 24.2915 0.0241 91.6293 -94.2462 -0.0305 -32.8626 -0.2278 -0.0284 -0.0723 -13359.2078 -2422.1926 -138.2583 267.3254 0.4458 -30.9065 0.9034 0.9553 0.7137 -3272.7104 -2493.8952 -382.0307 0.4814 0.3969 -0.2874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1735999999998 AuxInfo=1/0/N:23,17,18,15,21,22,14,13,20,16,12,19,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:35OO1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;s9;s11s12;s10;s12s14;;s16;s16;s1;s8s16;s17s19;s18s19;s1;s13;s14;s15;s6;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.002073 0.000000 9.968570 2.278280 0.000000 12.509137 6.278079 7.175448 0.000000 13.532149 4.802134 6.318015 2.286346 0.000000 7.827805 4.235746 2.604650 6.383838 6.409307 0.000000 10.720192 1.287660 1.317322 6.063504 5.033271 2.950205 0.000000 6.486394 5.622590 3.895933 6.973073 7.381174 1.387100 4.337304 0.000000 12.441727 5.026515 6.105486 1.295290 1.293192 5.686855 4.921696 6.492779 0.000000 8.835656 3.703607 2.860392 5.039145 5.059334 1.375525 2.545694 2.397269 4.311370 0.000000 10.218094 2.376524 2.387968 4.792553 4.180945 2.465752 1.460733 3.734623 3.769531 1.446819 0.000000 11.158005 4.134199 4.809007 2.368909 2.375964 4.214848 3.734896 5.055952 1.472055 2.839341 2.423919 0.000000 11.291346 2.735163 3.643081 3.633407 2.769227 3.750431 2.446318 4.886020 2.476658 2.488863 1.412169 1.399082 0.000000 8.724627 4.841068 4.290322 4.164064 4.808546 2.442310 3.826472 2.809465 3.774085 1.435082 2.464906 2.433427 2.840188 0.000000 9.942302 5.019133 5.081045 2.773737 3.663503 3.714478 4.288319 4.200228 2.501629 2.462942 2.828683 1.424973 2.462592 1.390766 0.000000 4.231894 7.778488 5.743634 9.223463 9.796226 3.666680 6.501368 2.431790 8.859680 4.825935 6.117956 7.449735 7.314378 5.101503 6.467702 0.000000 3.748539 8.648666 6.472259 10.608388 11.077871 4.773942 7.409451 3.703918 10.192547 6.042686 7.235320 8.759857 8.509316 6.462622 7.842063 1.421646 0.000000 3.672550 8.540237 6.695763 8.974173 9.873441 4.305601 7.253335 2.921523 8.811530 5.193249 6.603838 7.497577 7.627808 5.065461 6.324227 1.429935 2.450172 0.000000 1.394114 10.617341 8.574643 11.408268 12.304194 6.462060 9.337575 5.140002 11.254635 7.513170 8.874443 9.928589 9.986045 7.500366 8.768841 2.841359 2.438485 2.444628 0.000000 5.689432 6.326429 4.291620 8.293230 8.616653 2.294460 5.053456 1.324087 7.778934 3.566130 4.759697 6.326894 6.025835 4.131339 5.521773 1.457538 2.483739 2.529287 4.298489 0.000000 2.491826 10.038171 7.876382 11.623868 12.263444 6.075872 8.789124 4.896853 11.312385 7.284785 8.541009 9.912749 9.770449 7.543315 8.891368 2.468153 1.408531 2.837542 1.418782 3.787172 0.000000 2.378279 9.932421 8.050050 10.134893 11.169715 5.700013 8.644996 4.318001 10.067316 6.580399 7.997622 8.798796 8.996620 6.367543 7.566761 2.457861 2.821855 1.397989 1.424150 3.803592 2.464376 0.000000 1.468544 12.887296 10.756209 13.843119 14.757769 8.818522 11.623710 7.538685 13.708820 9.928944 11.261572 12.382473 12.411402 9.955122 11.220800 5.152407 4.303192 4.897461 2.454950 6.575656 2.895923 3.730507 0.000000 12.312024 2.377772 3.951625 3.985883 2.450825 4.636299 2.639247 5.859569 2.701353 3.477229 2.174648 2.173363 1.092876 3.933061 3.456151 8.269963 9.408892 8.660962 10.989475 6.930681 10.706449 10.039769 13.398248 0.000000 7.773585 5.806606 4.945602 4.839983 5.786994 2.645897 4.702613 2.429549 4.668197 2.165071 3.444076 3.435582 3.931219 1.091310 2.169631 4.420569 5.829981 4.159381 6.603566 3.708781 6.787635 5.399420 9.053629 5.024085 0.000000 10.089023 6.076540 6.160661 2.425150 3.980952 4.610926 5.380099 4.862913 2.696355 3.462098 3.921156 2.175251 3.438188 2.171905 1.093011 6.950272 8.360528 6.587177 9.008868 6.179316 9.294510 7.717585 11.434012 4.340567 2.530561 0.000000 8.256090 3.771771 1.770878 7.050534 6.765100 1.043512 2.517790 2.153972 6.212445 2.052591 2.600750 4.760551 4.005961 3.356851 4.513843 4.024363 4.892174 4.925935 6.865508 2.567020 6.271955 6.285856 9.115544 4.712126 3.678308 5.487154 0.000000 4.648979 8.356540 6.106244 10.984733 11.235365 4.829376 7.175890 4.013266 10.449029 6.178965 7.220851 8.987543 8.567285 6.822346 8.212974 2.181432 1.097094 3.446445 3.430438 2.691506 2.166236 3.918949 4.960098 9.384253 6.338166 8.844392 4.709564 0.000000 4.546151 8.141328 6.504846 7.980498 9.011993 3.954834 6.871717 2.608914 7.899631 4.592371 6.036803 6.646215 6.924513 4.222291 5.398605 2.179386 3.437908 1.094124 3.441101 2.749908 3.931596 2.168649 5.863053 7.990436 3.232816 5.571964 4.755698 4.345932 0.000000 6.265676 6.015285 3.813033 8.857960 8.913516 2.520247 4.803885 2.123979 8.205357 3.895127 4.840523 6.733686 6.206885 4.763862 6.126064 2.191512 2.661372 3.496921 4.880511 1.107749 4.068432 4.648939 6.957722 6.995832 4.542887 6.902003 2.316320 2.394871 3.842298 0.000000 2.787024 10.750941 8.532003 12.662821 13.225799 6.942179 9.532421 5.844635 12.310040 8.204580 9.402638 10.892434 10.675995 8.553352 9.915746 3.452064 2.168301 3.930906 2.194460 4.651476 1.093420 3.462624 2.596333 11.576596 7.836078 10.353369 7.022739 2.483070 5.024912 4.735676 0.000000 2.552695 10.618780 8.853409 10.193761 11.428925 6.392881 9.338551 5.009614 10.264615 7.116379 8.558938 9.087450 9.440941 6.693251 7.773686 3.459559 3.915349 2.180316 2.168989 4.705419 3.442660 1.093910 4.019214 10.511881 5.651923 7.770829 7.082670 5.012405 2.526179 5.629767 4.352184 0.000000 2.133482 12.808579 10.644240 14.054815 14.876474 8.831429 11.562876 7.604709 13.863729 9.988991 11.280648 12.511569 12.469390 10.105543 11.398191 5.208384 4.232205 5.132125 2.779771 6.572168 2.884574 4.101651 1.106514 13.429560 9.249722 11.667763 9.055858 4.757191 6.135800 6.853231 2.393947 4.518063 0.000000 2.133475 12.808916 10.644633 14.054955 14.876679 8.831720 11.563209 7.604998 13.863895 9.989256 11.280923 12.511766 12.469629 10.105764 11.398377 5.208657 4.232462 5.132357 2.779930 6.572471 2.884782 4.101825 1.106513 13.429809 9.249935 11.667913 9.056144 4.757448 6.136030 6.853532 2.394079 4.518185 1.811850 0.000000 2.049237 13.893198 11.790088 14.551351 15.577274 9.776456 12.621611 8.464240 14.490782 10.837007 12.198195 13.202303 13.306064 10.768931 11.991519 6.124737 5.365671 5.708507 3.324859 7.568201 3.965446 4.426767 1.099172 14.313773 9.822703 12.129188 10.124746 6.054813 6.595127 8.007083 3.690599 4.472295 1.804633 1.804634 0.000000 0.5794439 0.0813680 0.0713822 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 69154 LenC2= 9941 LenP2D= 31557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.28D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1133.66052706922 -1133.77599388334 -0.115466814112 -1127.90932340417 5.866670479171 -1133.81244440684 -5.903121002678 -1133.12290691942 0.689537487421 -1134.17608783424 -1.053180914821 -1134.17459170656 0.001496127683 -1134.19345969064 -0.018867984078 -1134.19837809715 -0.004918406506 -1134.19919323961 -0.000815142464 -1134.19923952091 -0.000046281306 -1134.19924894751 -0.000009426598 -1134.19925339754 -0.000004450025 -1134.19924857034 0.000004827201 -1134.19924377533 0.000004795004 -1134.19924969737 -0.000005922036 -1134.19924989860 -0.000000201235 -1134.19925001143 -0.000000112827 -1134.19925004072 -0.000000029288 -1134.19925004351 -0.000000002794 -1134.19925004417 -0.000000000660 -1134.19925004433 -0.000000000156 -1134.19925004433 0.000000000003 -1134.19925004 23 1.130591100952e+03 -6.099815300029e+03 2.110396650405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.32253061e+00 -4.70431037e-01 -3.31027768e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006498719 0.008650746 -0.000008512 -0.092445557 -0.037311592 0.000018398 0.079414064 -0.054114550 0.000039074 0.011769291 0.098402514 -0.000068067 -0.085752356 -0.049324183 0.000045093 0.010532332 -0.002930426 0.000002532 0.010131580 0.070969941 -0.000032679 -0.009312934 0.005414432 -0.000008002 0.058375262 -0.041667040 0.000020502 0.003046439 -0.012335287 0.000008476 -0.005058584 0.023864821 -0.000021457 0.018532205 0.001560306 -0.000003771 -0.012333833 -0.014037402 0.000008480 0.021293315 -0.008511621 0.000004489 -0.019240703 0.013925293 -0.000008596 -0.014889484 -0.011233216 0.000006776 -0.001339054 -0.006894719 0.000004578 -0.008118782 0.010162627 -0.000006188 -0.003364304 0.008767653 -0.000005188 0.015687977 0.002483753 0.000008822 0.006386381 -0.001942434 0.000001233 -0.004693081 -0.000793476 0.000001677 0.003482505 0.013748056 -0.000007772 0.007054539 0.003646779 -0.000003654 -0.001898565 -0.004032236 0.000003990 0.000134883 -0.003498748 0.000003298 -0.006733275 0.012047847 -0.000013312 -0.001298266 -0.003554309 0.000002157 -0.001218449 -0.001620827 0.000001020 -0.005074033 -0.001980983 -0.000000991 0.004865463 -0.003050876 0.000001421 0.001822372 0.002597393 -0.000002159 0.003580292 -0.006232821 -0.005034174 0.003584881 -0.006225116 0.005039474 0.006578757 -0.004950301 0.000003033 0.098402514 0.022621627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1134.23016714629 -1134.23102641034 -0.000859264050 -1134.23096702103 0.000059389314 -1134.23103816670 -0.000071145671 -1134.23103743639 0.000000730312 -1134.23104429146 -0.000006855074 -1134.23108209160 -0.000037800135 -1134.23108184846 0.000000243140 -1134.23108173552 0.000000112936 -1134.23108238327 -0.000000647753 -1134.23108246215 -0.000000078875 -1134.23108246472 -0.000000002569 -1134.23108246527 -0.000000000550 -1134.23108246547 -0.000000000205 -1134.23108246549 -0.000000000020 -1134.23108247 15 1.129237694237e+03 -6.052916319866e+03 2.087862463006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821261 -18.812264 -18.811232 -18.798226 -18.797894 -14.223192 -14.210159 -14.094567 -14.066484 -10.009851 -9.998207 -9.995059 -9.984039 -9.972918 -9.972117 -9.959430 -9.954411 -9.945564 -9.942506 -9.939981 -9.934610 -9.932699 -9.929574 -1.117928 -1.106791 -0.997390 -0.976837 -0.959992 -0.951453 -0.855280 -0.819313 -0.799713 -0.772418 -0.738555 -0.719889 -0.706573 -0.672230 -0.671617 -0.644551 -0.620030 -0.583866 -0.578314 -0.562737 -0.544810 -0.521436 -0.512038 -0.502072 -0.496008 -0.481500 -0.479707 -0.473202 -0.467787 -0.454447 -0.446173 -0.440535 -0.436917 -0.426872 -0.422923 -0.421874 -0.418444 -0.405255 -0.402388 -0.392361 -0.372294 -0.362686 -0.360351 -0.357501 -0.338925 -0.322594 -0.304739 -0.289195 -0.284753 -0.281865 -0.277028 -0.264947 -0.264380 -0.256190 -0.255926 -0.247468 -0.240858 -0.237133 -0.204895 -0.150778 -0.137850 -0.100216 -0.065114 -0.064266 -0.042339 -0.014962 0.020446 0.032456 0.052839 0.061259 0.070152 0.073208 0.074542 0.079951 0.083750 0.100330 0.111015 0.122308 0.131106 0.134064 0.136188 0.141043 0.147213 0.148352 0.157543 0.162203 0.162862 0.169823 0.183236 0.190755 0.194944 0.204891 0.209946 0.212526 0.227920 0.232075 0.242728 0.244747 0.255798 0.261074 0.268747 0.275804 0.278275 0.282009 0.282242 0.296602 0.297146 0.302941 0.313483 0.313509 0.322514 0.331083 0.335985 0.344185 0.349027 0.351486 0.356000 0.361345 0.365617 0.366613 0.371270 0.373573 0.378218 0.385661 0.388036 0.400565 0.404115 0.405272 0.409116 0.417526 0.437650 0.446209 0.464026 0.464907 0.472506 0.481830 0.490804 0.498219 0.523780 0.530926 0.541944 0.547373 0.553252 0.563960 0.566309 0.576147 0.588009 0.597516 0.599637 0.601588 0.610103 0.635266 0.640853 0.652362 0.665441 0.666489 0.673012 0.682482 0.684041 0.704485 0.722673 0.740094 0.752831 0.757517 0.779410 0.788367 0.809232 0.824986 0.838867 0.864474 0.872258 0.890716 0.906165 0.913481 0.925663 0.929172 0.942465 0.962289 0.986152 0.995094 1.002250 1.021116 1.024980 1.031715 1.054989 1.065966 1.070617 1.085764 1.103537 1.134415 1.171864 1.182117 1.217145 1.235688 1.266762 1.297427 1.330270 1.342550 1.376701 1.417632 1.447883 1.451862 1.526284 1.554609 1.602763 1.726694 1.754126 1.770161 22.212029 22.251848 22.482339 22.490037 22.526076 22.543311 22.546497 22.561719 22.612731 22.639189 22.670590 22.697687 22.729904 22.753668 31.326571 31.354403 31.447217 31.524115 41.445162 41.450793 41.528672 41.537870 41.565796 29.116299 29.116982 29.116698 29.116876 29.116893 22.047067 22.046823 22.043902 22.046411 15.955449 15.954075 15.957158 15.954012 15.958203 15.953686 15.952920 15.954164 15.954006 15.954453 15.954743 15.954478 15.954660 15.954330 2.473844 2.488530 2.547231 2.082012 2.731166 2.813072 1.738767 1.730459 1.672447 1.962285 1.783373 1.741026 1.649629 2.010416 1.724405 1.943737 1.651378 1.453382 1.668849 1.898220 1.789826 1.830039 1.431745 1.561771 2.372424 1.635822 1.769603 2.131000 1.705892 1.562148 2.219025 1.708075 1.180604 1.272655 2.050230 1.414577 1.349122 1.263514 1.599726 1.374786 1.065045 1.591170 1.490813 1.225584 1.517382 1.381304 2.047892 1.579464 2.162203 1.842487 1.914689 2.396207 2.277230 2.382281 1.145873 2.434073 1.665695 2.584084 1.794268 2.443968 2.364940 1.813985 1.720998 1.451533 2.022798 1.749253 1.933001 2.872674 1.618094 2.363010 1.385526 2.031690 2.883386 1.713720 1.729739 1.493087 1.820999 1.317598 1.807854 1.662698 2.221814 2.038525 1.962247 1.190975 1.806591 2.291310 1.732245 1.655132 1.639335 1.591002 2.093794 1.795353 1.100282 2.009003 2.358444 1.311403 1.757665 1.343631 2.348938 1.483995 1.943067 1.493628 1.492855 1.408049 1.565821 1.376955 1.991862 1.418953 1.872552 1.372355 1.929377 1.545246 1.856443 2.160470 1.571197 1.986303 2.344115 2.121234 2.342267 1.501290 1.537096 2.275132 2.174366 1.512915 1.701971 1.917399 1.473371 2.083782 2.453640 2.437553 2.316633 1.966036 2.064782 1.683518 1.518325 1.818078 2.371706 2.382948 2.463261 2.421219 2.608487 2.131511 2.477150 2.330782 2.022012 3.315375 2.475239 2.597191 2.063158 3.015771 2.340078 2.073538 2.602094 2.554097 2.601588 2.442415 2.198779 2.312434 2.623851 2.405630 2.340022 2.302041 2.428143 2.765291 2.402183 2.410105 2.388927 2.449137 2.808679 2.697241 2.681538 2.653202 2.662845 2.827884 2.758377 2.731696 2.755791 2.860411 2.790448 2.779447 2.974804 2.696632 2.499191 3.020407 2.833692 2.874163 2.683425 2.954016 2.953740 2.901429 2.869538 2.587464 2.736612 2.727415 2.709910 2.766795 3.061172 3.701540 3.590548 3.302417 3.213578 3.680499 4.160241 4.788249 4.756749 5.347962 5.377703 5.357365 57.414185 57.411441 57.411072 57.391131 57.413307 57.406537 57.404033 57.400804 57.397557 57.391651 57.400609 57.398718 57.383933 57.381478 80.066250 80.067238 80.092052 80.044712 105.850849 105.851479 105.841788 105.838843 105.837532 1.129237694237D+03 PT3231.800S 2018-02-14T23:33:13.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.246079 -0.166864 -0.246953 -0.188964 -0.185607 -0.427868 0.045723 -0.003291 0.028859 0.324863 0.202153 0.415517 -0.520340 -0.275269 -0.367765 0.457155 -0.381089 -0.339059 0.338397 -0.395183 -0.365738 -0.357372 -0.539662 0.326808 0.286053 0.288478 0.357930 0.229456 0.262621 0.222641 0.251522 0.262931 0.227922 0.227928 0.250149 0.00000 -14.22319 -14.21016 -14.09457 -14.06648 -10.00985 -9.99821 -9.99506 -9.98404 -9.97292 -9.97212 -9.95943 -9.95441 -9.94556 -9.94251 -9.93998 -9.93461 -9.93270 -9.92957 -1.11793 -1.10679 -0.99739 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34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13234 0.85935 0.94702 0.89967 0.95848 1.17210 1.29736 0.14196 0.37127 0.47328 1.13276 0.85881 0.99238 0.93361 0.96473 1.27019 1.05058 0.22770 0.39235 0.36699 1.13272 0.85891 0.98136 0.94231 0.98291 1.23043 1.08638 0.23609 0.40429 0.41477 1.13276 0.85883 0.99102 0.92912 1.37127 0.86888 1.04519 0.45467 0.18556 0.37645 1.13276 0.85882 0.99144 0.92989 1.01351 1.22564 1.04596 0.26154 0.37530 0.37326 1.15918 0.83098 0.83266 0.76221 0.92492 1.02233 1.14063 0.09557 0.21091 0.43515 1.15964 0.83050 0.89028 0.65260 0.93765 0.99610 0.97834 0.04152 0.17574 0.31376 1.15986 0.83014 0.89562 0.78323 0.85069 1.13589 0.88826 -0.05121 0.23950 0.28377 1.15965 0.83048 0.89308 0.64593 0.98710 0.95748 0.96769 0.14374 0.08454 0.31520 1.17438 0.81399 0.77058 0.31374 0.85851 0.93328 0.78451 -0.06072 -0.07406 0.17663 1.17427 0.81398 0.75532 0.36698 0.93603 0.77158 0.89441 -0.15094 -0.06599 0.24117 1.17433 0.81401 0.76360 0.36157 0.82179 0.90747 0.86349 -0.13351 -0.25047 0.23089 1.17436 0.81397 0.75582 0.61302 0.96345 0.93307 0.72466 0.16281 0.17140 0.18664 1.17432 0.81409 0.75113 0.55473 0.96504 0.88940 0.77995 0.09494 0.02975 0.23763 1.17441 0.81400 0.75765 0.57585 0.90784 0.97543 0.72315 0.08128 0.15050 0.20909 1.17433 0.81401 0.75556 0.40787 0.90183 0.91592 0.80202 -0.14834 -0.30027 0.21629 1.17440 0.81400 0.75195 0.57786 0.91695 0.93971 0.74685 0.05973 0.15138 0.24400 1.17439 0.81402 0.75475 0.55737 0.94657 0.91974 0.74005 0.12921 0.08189 0.22472 1.17450 0.81402 0.78083 0.31181 0.80101 0.92657 0.79186 -0.07421 -0.05593 0.19701 1.17439 0.81406 0.76905 0.53421 0.89975 0.93014 0.76318 0.04020 0.22408 0.22900 1.17431 0.81414 0.74610 0.52904 0.93674 0.90237 0.80180 0.10110 0.06367 0.27945 1.17435 0.81409 0.75046 0.55150 0.90701 0.94326 0.77615 0.01316 0.16791 0.24262 1.17435 0.81431 0.74913 0.69114 0.76732 0.89972 0.96829 0.11208 0.17599 0.18429 0.49629 0.16791 0.50741 0.20082 0.50515 0.20252 0.46234 0.18906 0.51456 0.25675 0.51253 0.22333 0.51294 0.26583 0.51467 0.23743 0.51038 0.23106 0.51117 0.26149 0.51117 0.26148 0.51216 0.23491 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.252827 -0.190105 -0.270163 -0.213735 -0.208128 -0.414545 0.023880 -0.015730 0.015110 0.309154 0.263159 0.446811 -0.499199 -0.290977 -0.369198 0.460784 -0.376831 -0.342711 0.332534 -0.378055 -0.348714 -0.340521 -0.536623 0.335794 0.291768 0.292332 0.348605 0.228695 0.264145 0.221221 0.247899 0.258554 0.227343 0.227345 0.252930 0.00000 4.75801859e+00 -3.24760154e-01 -6.93812301e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.0937 -0.8255 -0.0002 12.1218 -135.5356 -146.0802 -134.3849 -5.5972 0.0032 0.0044 3.1313 -7.4133 4.2820 -5.5972 0.0032 0.0044 716.7104 36.5675 0.0319 96.5209 -116.9915 -0.0138 -30.7262 -1.1657 -0.0272 -0.0725 -13939.7437 -2397.2712 -139.5750 218.2579 0.6655 -56.4864 0.8052 1.0523 0.6675 -3401.7034 -2611.0347 -378.5792 0.4515 0.4283 -4.3140 0 -1134.2310825 7.664E-9 1.083E-4 2.3280329,-5.511603,3.1835702,-4.1613966,0.0023752,0.0032544 C01 [X(C14H12N4O5)] 4.7580186 -0.3247602 -0.0000694 @ -0.000020955 0.000060064 -0.000002727 0.000218358 0.000144529 0.000001615 0.000483132 -0.000105790 0.000007811 0.000066608 -0.000111629 0.000011889 0.000170719 0.000026921 0.000012610 0.000105515 -0.000024292 0.000005275 -0.000721925 0.000104176 -0.000005838 0.000007861 -0.000015962 0.000000191 -0.000379968 0.000150168 -0.000034878 -0.000062935 0.000009219 -0.000000536 -0.000050167 -0.000077309 -0.000000962 0.000149265 -0.000177739 0.000007970 0.000105307 0.000077820 0.000000412 0.000010247 -0.000014689 0.000000635 -0.000007251 0.000051631 0.000002137 0.000007938 -0.000037411 -0.000002593 -0.000044897 -0.000054169 -0.000000683 -0.000000993 0.000022628 -0.000001084 0.000065455 0.000108534 0.000001570 0.000053628 0.000070938 0.000008681 -0.000049693 -0.000031676 0.000000623 -0.000047533 -0.000054372 0.000000263 0.000031829 0.000076027 0.000001023 -0.000008756 -0.000040167 0.000001054 0.000002113 -0.000028845 0.000000012 -0.000007337 0.000013572 -0.000000570 -0.000084817 -0.000023354 -0.000010926 -0.000000199 -0.000029360 -0.000000189 -0.000007568 0.000010753 -0.000000207 -0.000014661 -0.000008422 -0.000002286 0.000010378 -0.000025135 -0.000000465 0.000014728 0.000036553 -0.000000041 0.000004558 -0.000047949 -0.000044395 0.000004878 -0.000048327 0.000043977 -0.000002864 -0.000006937 0.000000632 304.1735999999998 AuxInfo=1/0/N:23,17,18,15,21,22,14,13,20,16,12,19,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:35OO1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;s9;s11s12;s10;s12s14;;s16;s16;s1;s8s16;s17s19;s18s19;s1;s13;s14;s15;s6;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000253796 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H12N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.1735999999998 0 1 AuxInfo=1/0/N:23,17,18,15,21,22,14,13,20,16,12,19,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:35OO1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;s9;s11s12;s10;s12s14;;s16;s16;s1;s8s16;s17s19;s18s19;s1;s13;s14;s15;s6;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6877.inp" -scrdir="/scratch/" chk=000253796-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000253796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000722 0.000109 0.002639 0.000526 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.019627e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1701.5850664407 254 600 254 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1735999999998 AuxInfo=1/0/N:23,17,18,15,21,22,14,13,20,16,12,19,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:35OO1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;s9;s11s12;s10;s12s14;;s16;s16;s1;s8s16;s17s19;s18s19;s1;s13;s14;s15;s6;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.002073 0.000000 9.968569 2.278281 0.000000 12.509137 6.278080 7.175449 0.000000 13.532148 4.802134 6.318014 2.286346 0.000000 7.827805 4.235746 2.604650 6.383839 6.409307 0.000000 10.720192 1.287660 1.317322 6.063504 5.033271 2.950205 0.000000 6.486393 5.622590 3.895933 6.973074 7.381174 1.387100 4.337304 0.000000 12.441727 5.026516 6.105486 1.295290 1.293193 5.686855 4.921697 6.492779 0.000000 8.835656 3.703607 2.860392 5.039145 5.059333 1.375525 2.545694 2.397269 4.311370 0.000000 10.218094 2.376524 2.387968 4.792553 4.180945 2.465752 1.460733 3.734623 3.769532 1.446819 0.000000 11.158005 4.134200 4.809008 2.368909 2.375963 4.214848 3.734896 5.055952 1.472055 2.839342 2.423919 0.000000 11.291345 2.735163 3.643081 3.633408 2.769227 3.750431 2.446318 4.886020 2.476658 2.488863 1.412169 1.399082 0.000000 8.724627 4.841068 4.290322 4.164064 4.808545 2.442310 3.826471 2.809465 3.774085 1.435081 2.464906 2.433427 2.840188 0.000000 9.942303 5.019133 5.081045 2.773737 3.663502 3.714478 4.288319 4.200228 2.501629 2.462941 2.828682 1.424972 2.462592 1.390767 0.000000 4.231893 7.778489 5.743634 9.223464 9.796226 3.666680 6.501368 2.431791 8.859680 4.825935 6.117957 7.449735 7.314378 5.101503 6.467703 0.000000 3.748538 8.648666 6.472260 10.608389 11.077871 4.773943 7.409452 3.703918 10.192548 6.042686 7.235320 8.759858 8.509317 6.462622 7.842064 1.421646 0.000000 3.672549 8.540238 6.695763 8.974174 9.873441 4.305601 7.253335 2.921524 8.811530 5.193249 6.603839 7.497578 7.627809 5.065462 6.324228 1.429935 2.450172 0.000000 1.394114 10.617341 8.574643 11.408268 12.304193 6.462060 9.337575 5.140002 11.254635 7.513170 8.874443 9.928589 9.986045 7.500366 8.768841 2.841359 2.438484 2.444628 0.000000 5.689432 6.326429 4.291619 8.293230 8.616652 2.294459 5.053456 1.324086 7.778933 3.566130 4.759696 6.326894 6.025834 4.131338 5.521773 1.457539 2.483739 2.529287 4.298489 0.000000 2.491825 10.038172 7.876382 11.623868 12.263444 6.075872 8.789124 4.896853 11.312385 7.284786 8.541009 9.912749 9.770449 7.543315 8.891368 2.468153 1.408530 2.837542 1.418782 3.787173 0.000000 2.378279 9.932422 8.050050 10.134893 11.169715 5.700013 8.644996 4.318001 10.067316 6.580399 7.997622 8.798797 8.996620 6.367544 7.566762 2.457861 2.821855 1.397988 1.424150 3.803593 2.464376 0.000000 1.468544 12.887296 10.756209 13.843120 14.757769 8.818523 11.623711 7.538685 13.708820 9.928944 11.261572 12.382473 12.411403 9.955122 11.220800 5.152407 4.303192 4.897461 2.454950 6.575656 2.895924 3.730507 0.000000 12.312024 2.377772 3.951625 3.985883 2.450824 4.636299 2.639247 5.859569 2.701354 3.477229 2.174648 2.173364 1.092876 3.933061 3.456150 8.269963 9.408892 8.660962 10.989475 6.930681 10.706449 10.039769 13.398248 0.000000 7.773584 5.806607 4.945601 4.839983 5.786994 2.645897 4.702613 2.429548 4.668197 2.165071 3.444076 3.435582 3.931219 1.091311 2.169631 4.420569 5.829981 4.159381 6.603565 3.708780 6.787635 5.399420 9.053629 5.024085 0.000000 10.089023 6.076540 6.160661 2.425150 3.980952 4.610926 5.380099 4.862913 2.696355 3.462098 3.921156 2.175251 3.438188 2.171906 1.093011 6.950272 8.360528 6.587178 9.008868 6.179315 9.294510 7.717585 11.434012 4.340567 2.530562 0.000000 8.256090 3.771772 1.770878 7.050535 6.765100 1.043513 2.517790 2.153973 6.212445 2.052591 2.600750 4.760552 4.005962 3.356851 4.513843 4.024363 4.892174 4.925935 6.865508 2.567020 6.271955 6.285856 9.115544 4.712127 3.678307 5.487154 0.000000 4.648978 8.356541 6.106245 10.984733 11.235365 4.829376 7.175890 4.013267 10.449030 6.178965 7.220851 8.987543 8.567286 6.822346 8.212974 2.181432 1.097094 3.446445 3.430437 2.691506 2.166236 3.918949 4.960097 9.384254 6.338166 8.844393 4.709564 0.000000 4.546151 8.141328 6.504846 7.980499 9.011993 3.954835 6.871718 2.608914 7.899631 4.592371 6.036804 6.646216 6.924514 4.222292 5.398606 2.179387 3.437907 1.094124 3.441101 2.749908 3.931596 2.168649 5.863053 7.990436 3.232815 5.571965 4.755698 4.345931 0.000000 6.265676 6.015286 3.813033 8.857960 8.913515 2.520246 4.803885 2.123978 8.205357 3.895127 4.840522 6.733686 6.206884 4.763861 6.126064 2.191512 2.661372 3.496921 4.880511 1.107749 4.068433 4.648939 6.957723 6.995831 4.542886 6.902002 2.316319 2.394871 3.842298 0.000000 2.787024 10.750942 8.532003 12.662821 13.225799 6.942179 9.532421 5.844635 12.310041 8.204580 9.402638 10.892435 10.675996 8.553352 9.915746 3.452064 2.168301 3.930906 2.194460 4.651477 1.093420 3.462624 2.596333 11.576596 7.836078 10.353370 7.022739 2.483069 5.024912 4.735676 0.000000 2.552695 10.618781 8.853410 10.193762 11.428925 6.392882 9.338551 5.009615 10.264616 7.116379 8.558938 9.087451 9.440941 6.693251 7.773687 3.459560 3.915349 2.180316 2.168990 4.705420 3.442661 1.093910 4.019214 10.511882 5.651923 7.770830 7.082671 5.012405 2.526179 5.629767 4.352184 0.000000 2.133483 12.808580 10.644240 14.054815 14.876474 8.831429 11.562877 7.604710 13.863729 9.988992 11.280648 12.511570 12.469390 10.105543 11.398192 5.208385 4.232205 5.132125 2.779772 6.572169 2.884574 4.101651 1.106514 13.429560 9.249722 11.667764 9.055858 4.757190 6.135800 6.853231 2.393947 4.518064 0.000000 2.133475 12.808916 10.644633 14.054955 14.876678 8.831720 11.563209 7.604998 13.863894 9.989256 11.280923 12.511766 12.469628 10.105764 11.398377 5.208656 4.232461 5.132356 2.779930 6.572471 2.884781 4.101825 1.106514 13.429809 9.249935 11.667913 9.056144 4.757447 6.136029 6.853532 2.394079 4.518184 1.811850 0.000000 2.049238 13.893198 11.790088 14.551352 15.577274 9.776456 12.621611 8.464241 14.490782 10.837007 12.198195 13.202303 13.306064 10.768931 11.991519 6.124737 5.365670 5.708506 3.324859 7.568201 3.965446 4.426767 1.099172 14.313773 9.822703 12.129188 10.124746 6.054812 6.595126 8.007083 3.690599 4.472295 1.804633 1.804634 0.000000 C14H12N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1735999999998 AuxInfo=1/0/N:23,17,18,15,21,22,14,13,20,16,12,19,10,11,8,6,9,7,4,5,2,3,1/E:(2,3)(5,6)(19,20)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,19.1,20.1,21.1,22.1/rA:35OO1O1O1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s2s3;s6;s4s5;s6;s7s10;s9;s11s12;s10;s12s14;;s16;s16;s1;s8s16;s17s19;s18s19;s1;s13;s14;s15;s6;s17;s18;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5794438 0.0813680 0.0713822 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 69154 LenC2= 9941 LenP2D= 31557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.28D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1133.65719822459 -1133.77200772576 -0.114809501165 -1128.01652274942 5.755484976341 -1133.74797464090 -5.731451891478 -1133.39455423882 0.353420402070 -1134.20614527335 -0.811591034524 -1134.21186931933 -0.005724045976 -1134.22238911885 -0.010519799523 -1134.22908074597 -0.006691627121 -1134.23077128272 -0.001690536749 -1134.23092830795 -0.000157025234 -1134.23099434335 -0.000066035401 -1134.23101558245 -0.000021239094 -1134.23103811202 -0.000022529571 -1134.23104305776 -0.000004945740 -1134.23108134169 -0.000038283929 -1134.23108112126 0.000000220432 -1134.23108139803 -0.000000276774 -1134.23108150977 -0.000000111739 -1134.23108174788 -0.000000238110 -1134.23108175474 -0.000000006860 -1134.23108175624 -0.000000001505 -1134.23108175637 -0.000000000124 -1134.23108175646 -0.000000000096 -1134.23108175645 0.000000000014 -1134.23108176 25 1.129237692282e+03 -6.052916298857e+03 2.087862458378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711539. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 3.77D+03 4.54D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.73D+03 9.86D+00. 105 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 4.21D+00 2.05D-01. 105 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 3.66D-03 5.72D-03. 93 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 7.02D-07 8.22D-05. 28 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 7.99D-11 1.36D-06. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.16D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 543 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 610.060 -5.291 245.839 -0.002 0.005 79.094 1330.787 21.567 650.374 0.000 0.013 117.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2740.900S 2018-02-14T23:44:47.000+01:00 -18.82126 -18.81226 -18.81123 -18.79823 -18.79789 -14.22319 -14.21016 -14.09457 -14.06648 -10.00985 -9.99821 -9.99506 -9.98404 -9.97292 -9.97212 -9.95943 -9.95441 -9.94556 -9.94251 -9.93998 -9.93461 -9.93270 -9.92957 -1.11793 -1.10679 -0.99739 -0.97684 -0.95999 -0.95145 -0.85528 -0.81931 -0.79971 -0.77242 -0.73856 -0.71989 -0.70657 -0.67223 -0.67162 -0.64455 -0.62003 -0.58387 -0.57831 -0.56274 -0.54481 -0.52144 -0.51204 -0.50207 -0.49601 -0.48150 -0.47971 -0.47320 -0.46779 -0.45445 -0.44617 -0.44053 -0.43692 -0.42687 -0.42292 -0.42187 -0.41844 -0.40525 -0.40239 -0.39236 -0.37229 -0.36269 -0.36035 -0.35750 -0.33892 -0.32259 -0.30474 -0.28920 -0.28475 -0.28186 -0.27703 -0.26495 -0.26438 -0.25619 -0.25593 -0.24747 -0.24086 -0.23713 -0.20489 -0.15078 -0.13785 -0.10022 -0.06511 -0.06427 -0.04234 -0.01496 0.02045 0.03246 0.05284 0.06126 0.07015 0.07321 0.07454 0.07995 0.08375 0.10033 0.11102 0.12231 0.13111 0.13406 0.13619 0.14104 0.14721 0.14835 0.15754 0.16220 0.16286 0.16982 0.18324 0.19075 0.19494 0.20489 0.20995 0.21253 0.22792 0.23208 0.24273 0.24475 0.25580 0.26107 0.26875 0.27580 0.27828 0.28201 0.28224 0.29660 0.29715 0.30294 0.31348 0.31351 0.32251 0.33108 0.33599 0.34419 0.34903 0.35149 0.35600 0.36134 0.36562 0.36661 0.37127 0.37357 0.37822 0.38566 0.38804 0.40056 0.40412 0.40527 0.40912 0.41753 0.43765 0.44621 0.46402 0.46491 0.47251 0.48183 0.49081 0.49822 0.52378 0.53093 0.54194 0.54737 0.55325 0.56396 0.56631 0.57615 0.58801 0.59752 0.59964 0.60159 0.61010 0.63527 0.64085 0.65236 0.66544 0.66649 0.67301 0.68248 0.68404 0.70448 0.72267 0.74009 0.75283 0.75752 0.77941 0.78837 0.80923 0.82499 0.83887 0.86447 0.87226 0.89072 0.90616 0.91348 0.92566 0.92917 0.94246 0.96229 0.98615 0.99509 1.00225 1.02112 1.02498 1.03172 1.05499 1.06596 1.07062 1.08576 1.10354 1.13441 1.17186 1.18212 1.21715 1.23569 1.26676 1.29743 1.33027 1.34255 1.37670 1.41763 1.44788 1.45186 1.52628 1.55461 1.60276 1.72669 1.75413 1.77016 22.21203 22.25185 22.48234 22.49004 22.52608 22.54331 22.54650 22.56172 22.61273 22.63919 22.67059 22.69769 22.72990 22.75367 31.32657 31.35440 31.44722 31.52412 41.44516 41.45079 41.52867 41.53787 41.56580 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.252826 -0.190106 -0.270164 -0.213735 -0.208128 -0.414545 0.023883 -0.015732 0.015109 0.309151 0.263157 0.446816 -0.499198 -0.290976 -0.369197 0.460779 -0.376828 -0.342709 0.332528 -0.378055 -0.348710 -0.340521 -0.536625 0.335793 0.291768 0.292332 0.348604 0.228695 0.264145 0.221222 0.247900 0.258554 0.227344 0.227346 0.252930 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O N N N N C C C C C C C C C C C C C C -0.252826 -0.190106 -0.270164 -0.213735 -0.208128 -0.065940 0.023883 -0.015732 0.015109 0.309151 0.263157 0.446816 -0.163405 0.000792 -0.076865 0.460779 -0.148133 -0.078564 0.332528 -0.156833 -0.100810 -0.081967 0.170995 0.00000 -4.75712210e+00 3.37590936e-01 3.60357270e-04 6.10059718e+02 -5.29063072e+00 2.45839283e+02 -1.52339252e-03 5.27398695e-03 7.90942008e+01 -6.7596 -3.3927 -0.0009 -0.0003 0.0006 3.2623 25.9811 27.1348 32.6079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8986 27.1271 32.6079 55.5327 64.7110 75.3622 110.3862 121.0587 148.2949 149.2304 163.7718 180.8755 196.1386 237.9122 250.2383 273.3602 301.5001 325.2518 354.1793 358.3749 388.5565 393.0608 422.4773 445.9436 458.7334 470.0736 509.6029 513.5741 529.6899 574.2996 618.2812 631.7242 649.6161 667.9188 670.1456 704.9900 721.9830 736.6666 743.4471 754.5769 809.1147 812.1108 840.6065 848.9268 860.4369 872.2374 903.0919 933.9135 962.9580 963.4978 981.3673 986.1458 997.6381 1009.1348 1040.3346 1062.8027 1100.5663 1111.8032 1116.0589 1137.6992 1154.9529 1165.2234 1177.8896 1210.9562 1230.7242 1236.1047 1256.1522 1299.3768 1301.2761 1321.6257 1344.1731 1361.4386 1380.2291 1404.4961 1434.6173 1438.2871 1449.7336 1468.0045 1469.8357 1479.3237 1498.9148 1517.8432 1551.0378 1573.9369 1590.0683 1620.1304 1623.3403 2969.7576 2995.0716 3062.4402 3125.8163 3134.7627 3156.2650 3168.6195 3177.4790 3179.9446 3189.4034 3192.8384 3200.7325 4.7821 4.8151 7.3045 8.1754 7.6638 10.8935 4.3686 7.1841 9.1720 5.4194 5.6756 6.6106 1.6670 1.7347 4.2907 5.5524 8.8345 5.3229 7.5307 10.3248 8.5479 4.4292 3.1509 4.3546 5.2021 6.1732 8.0786 3.6828 2.4356 5.7117 6.7696 7.2789 7.8647 6.0378 10.8618 7.8506 5.0069 3.6185 5.7178 11.4900 5.9751 1.3235 1.1867 1.5136 1.3737 5.9762 5.1363 1.3828 1.4695 1.4454 8.7180 1.3517 2.6231 1.3173 3.2259 2.9149 4.1585 1.2591 1.3448 1.3359 1.3268 7.7889 1.2506 4.4577 1.8596 2.3194 2.7392 2.0813 1.4609 2.0789 4.6641 7.3788 4.6368 3.0613 1.8760 1.8173 5.6258 1.0497 1.0849 3.0439 2.5910 3.8803 6.6738 5.9174 4.4868 6.2142 7.1396 1.0326 1.0877 1.1045 1.0897 1.1001 1.0880 1.0940 1.0975 1.0893 1.0914 1.0800 1.0962 0.0019 0.0021 0.0046 0.0149 0.0189 0.0365 0.0314 0.0620 0.1188 0.0711 0.0897 0.1274 0.0378 0.0579 0.1583 0.2445 0.4732 0.3318 0.5566 0.7813 0.7604 0.4032 0.3314 0.5102 0.6450 0.8037 1.2361 0.5723 0.4026 1.1099 1.5247 1.7115 1.9554 1.5870 2.8740 2.2989 1.5377 1.1570 1.8620 3.8546 2.3047 0.5143 0.4941 0.6427 0.5992 2.6788 2.4681 0.7106 0.8029 0.7906 4.9469 0.7745 1.5382 0.7904 2.0571 1.9399 2.9677 0.9170 0.9869 1.0188 1.0428 6.2308 1.0223 3.8514 1.6596 2.0881 2.5466 2.0704 1.4575 2.1395 4.9651 8.0581 5.2044 3.5580 2.2748 2.2149 6.9664 1.3328 1.3810 3.9247 3.4298 5.2671 9.4596 8.6368 6.6838 9.6103 11.0851 5.3656 5.7487 6.1030 6.2729 6.3693 6.3859 6.4715 6.5287 6.4902 6.5411 6.4868 6.6169 2.2494 0.0307 0.1833 0.5588 2.4054 0.6780 1.4263 0.8940 1.5534 3.9772 6.6109 0.1853 0.9147 1.7988 17.7496 9.8233 2.6651 6.5489 5.6239 7.9789 11.1222 0.2578 0.3313 1.2550 7.3121 20.4521 0.9576 16.7715 17.0084 25.6287 3.3164 14.1475 15.6739 1.2121 12.2687 7.6389 2.1143 0.3091 3.7361 6.9708 2.0969 27.2800 131.9482 8.1843 19.5845 4.5567 2.7572 17.0570 0.9481 51.8999 95.8102 0.4484 11.3533 0.0168 4.6384 80.4156 60.4101 0.1411 21.8198 53.1688 27.7076 389.3174 334.0968 698.9060 227.8332 92.9791 209.8148 101.9551 14.0820 146.0904 214.3513 42.0572 7.8735 21.0004 72.2530 12.9674 2.1088 15.4240 72.4124 65.0536 193.4935 3.3036 87.7410 60.6204 120.6639 668.5342 244.2787 107.2342 27.6897 41.2711 11.0310 21.2585 1.7739 19.7820 7.6480 3.6322 16.9905 67.5668 0.2160 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 0.20 0.00 0.00 0.04 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.10 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